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ENAMINE-ZINC02643381

 MMsINC code: MMs01270315
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(CC(=O)NCCc1ccc(OC)cc1)C1=Nc2c(cccc2)C(=O)N1CCC
InChI:   InChI=1/C22H25N3O3S/c1-3-14-25-21(27)18-6-4-5-7-19(18)24-22(25)29-15-20(26)23-13-12-16-8-10-17(28-2)11-9-16/h4-11H,3,12-15H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=63.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.7146  SlogP: 3.64057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262863  Sterimol/B1: 2.0037  Sterimol/B2: 3.5728  Sterimol/B3: 3.61428
  Sterimol/B4: 11.0455  Sterimol/L: 21.9005 
 
 Surface and Volume Properties
  Accessible surface: 730.868  Positive charged surface: 486.088  Negative charged surface: 244.78  Volume: 397.5
  Hydrophobic surface: 589.512  Hydrophilic surface: 141.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.